ergo
integrals_2el_J_kernel.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_J_KERNEL_HEADER
39 #define INTEGRALS_2EL_J_KERNEL_HEADER
40 
41 #include "integral_info.h"
42 #include "organize_distrs.h"
43 #include "integrals_2el_utils.h"
44 
45 int
47  ergo_real* result_J_list, // NULL if not used
48  ResultMatContrib* resultMatContrib, // NULL if not used
49  const distr_org_struct & distr_org_struct_1,
50  const distr_org_struct & distr_org_struct_2,
51  int interactionWithSelf,
52  ergo_real threshold,
53  JK_contribs_buffer_struct* bufferStructPtr);
54 
55 #endif
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
JK_contribs_buffer_struct::summedIntegralList
ergo_real * summedIntegralList
Definition: integrals_2el_utils.h:86
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
distr_org_struct
Definition: organize_distrs.h:121
ergo_real
double ergo_real
Definition: realtype.h:69
distr_org_struct::batchList
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
ResultMatContrib::addContrib
void addContrib(int row, int col, ergo_real value)
Definition: integrals_2el_utils.cc:67
template_blas_fabs
Treal template_blas_fabs(Treal x)
distr_org_struct::groupList
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
distr_org_struct::clusterList
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
IntegralInfo::monomial_info
monomial_info_struct monomial_info
Definition: integral_info.h:105
monomial_info_struct::no_of_monomials_list
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
distr_org_struct::spMatCountList
std::vector< int > spMatCountList
Definition: organize_distrs.h:131
integrals_2el_util_funcs.h
Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matri...
distr_org_struct::spMatIdxList
std::vector< int > spMatIdxList
Definition: organize_distrs.h:132
get_related_integrals_hermite
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
integrals_2el_utils.h
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
transfer_to_result_J_list
static void transfer_to_result_J_list(int nBatchs, const std::vector< batch_struct > &batchList, const std::vector< basis_func_pair_struct > &basisFuncPairList, const std::vector< ergo_real > &result_J_list_local, ergo_real *result_J_list)
Definition: integrals_2el_J_kernel.cc:43
ResultMatContrib
Definition: integrals_2el_utils.h:52
integrals_hermite.h
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
JK::ExchWeights
Definition: integral_info.h:148
integrals_2el_J_kernel.h
Code for computational kernel for computing the Coulomb matrix J.
transfer_to_resultMatContrib
static void transfer_to_resultMatContrib(int nBatchs, const std::vector< batch_struct > &batchList, const std::vector< basis_func_pair_struct > &basisFuncPairList, const ergo_real *result_J_list_local, ResultMatContrib *resultMatContrib)
Definition: integrals_2el_J_kernel.cc:58
JK_contribs_buffer_struct
Definition: integrals_2el_utils.h:85
distr_org_struct::basisFuncPairList
std::vector< basis_func_pair_struct > basisFuncPairList
Definition: organize_distrs.h:126
do_summedIntegralList_contribs_self
void do_summedIntegralList_contribs_self(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:339
organize_distrs.h
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
distr_org_struct::spMatElementList
std::vector< i_j_val_struct > spMatElementList
Definition: organize_distrs.h:130
JK_contribs_buffer_struct::primitiveIntegralList
ergo_real * primitiveIntegralList
Definition: integrals_2el_utils.h:87
do_summedIntegralList_contribs_std
void do_summedIntegralList_contribs_std(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:81
pitopow52
#define pitopow52
Definition: pi.h:59
get_J_contribs_from_2_interacting_boxes
int get_J_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr)
Definition: integrals_2el_J_kernel.cc:75
get_J_contribs_from_2_interacting_boxes
int get_J_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr)
Definition: integrals_2el_J_kernel.cc:75